1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

C21H29F3N4O3 — CID 55746276

About 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea

1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (PubChem CID 55746276) has the molecular formula C21H29F3N4O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
• PubChem CID: 55746276
• Molecular Formula: C21H29F3N4O3
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.22
• IUPAC Name: 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
• SMILES: Cn1ccnc1C(O)(CCNC(=O)NCCOc1ccc(C(C)(C)C)cc1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O3/c1-19(2,3)15-5-7-16(8-6-15)31-14-12-27-18(29)26-10-9-20(30,21(22,23)24)17-25-11-13-28(17)4/h5-8,11,13,30H,9-10,12,14H2,1-4H3,(H2,26,27,29)
• InChIKey: AOJSCAUYADHZMV-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 88.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea (CID 55746276) is 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea.

What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is Cn1ccnc1C(O)(CCNC(=O)NCCOc1ccc(C(C)(C)C)cc1)C(F)(F)F.

What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

The InChIKey is AOJSCAUYADHZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O3/c1-19(2,3)15-5-7-16(8-6-15)31-14-12-27-18(29)26-10-9-20(30,21(22,23)24)17-25-11-13-28(17)4/h5-8,11,13,30H,9-10,12,14H2,1-4H3,(H2,26,27,29).

What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea?

1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea has a molecular weight of 442.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-tert-butylphenoxy)ethyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea is sourced from PubChem (CID 55746276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).